LG4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | N7 | sing | 1.39Å | 1.35Å | |
| N7 | HN71 | sing | 0.97Å | 1.00Å | |
| N7 | HN72 | sing | 0.97Å | 1.00Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.1° | 121.6° |
| N1 | C2 | C3 | 120.5° | 120.8° |
| N1 | C2 | H2 | 119.7° | 119.6° |
| N1 | C6 | C5 | 120.5° | 120.6° |
| N1 | C6 | N7 | 119.1° | 119.7° |
| C3 | C2 | H2 | 119.7° | 119.6° |
| C2 | C3 | C4 | 119.4° | 119.4° |
| C2 | C3 | C8 | 119.4° | 120.3° |
| C4 | C3 | C8 | 121.2° | 120.4° |
| C3 | C4 | C5 | 119.1° | 118.5° |
| C3 | C4 | H4 | 120.4° | 120.8° |
| C3 | C8 | H81 | 109.5° | 109.5° |
| C3 | C8 | H82 | 109.4° | 109.5° |
| C3 | C8 | H83 | 109.5° | 109.4° |
| C5 | C4 | H4 | 120.5° | 120.7° |
| C4 | C5 | C6 | 119.1° | 119.1° |
| C4 | C5 | H5 | 120.5° | 120.5° |
| C6 | C5 | H5 | 120.4° | 120.5° |
| C5 | C6 | N7 | 120.3° | 119.7° |
| C6 | N7 | HN71 | 125.2° | 120.0° |
| C6 | N7 | HN72 | 109.6° | 120.0° |
| HN71 | N7 | HN72 | 125.2° | 120.0° |
| H81 | C8 | H82 | 109.5° | 109.4° |
| H81 | C8 | H83 | 109.4° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2 | 180.0° | 179.4° |
| N1 | C2 | C3 | C4 | 0.0° | 0.6° |
| N1 | C2 | C3 | C8 | 179.8° | 179.7° |
| C2 | N1 | C6 | C5 | 6.0° | 0.3° |
| C2 | N1 | C6 | N7 | 177.1° | 179.6° |
| C6 | N1 | C2 | C3 | 3.6° | 0.6° |
| C6 | N1 | C2 | H2 | 176.4° | 180.0° |
| N1 | C6 | C5 | C4 | 4.7° | 0.0° |
| N1 | C6 | C5 | N7 | 176.9° | 179.9° |
| N1 | C6 | C5 | H5 | 175.3° | 180.0° |
| N1 | C6 | N7 | HN71 | 178.5° | 180.0° |
| N1 | C6 | N7 | HN72 | 1.5° | 0.1° |
| C2 | C3 | C4 | C8 | 179.9° | 179.7° |
| C2 | C3 | C4 | C5 | 1.2° | 0.3° |
| C2 | C3 | C4 | H4 | 178.8° | 179.8° |
| C2 | C3 | C8 | H81 | 147.8° | 90.3° |
| C2 | C3 | C8 | H82 | 27.7° | 29.7° |
| C2 | C3 | C8 | H83 | 92.2° | 149.7° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | C8 | 0.2° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.1° | 0.0° |
| C3 | C4 | C5 | H5 | 178.9° | 180.0° |
| C4 | C3 | C8 | H81 | 32.4° | 90.0° |
| C4 | C3 | C8 | H82 | 152.4° | 150.0° |
| C4 | C3 | C8 | H83 | 87.6° | 30.0° |
| C8 | C3 | C4 | C5 | 178.6° | 180.0° |
| C8 | C3 | C4 | H4 | 1.4° | 0.1° |
| C3 | C8 | H81 | H82 | 120.0° | 120.0° |
| C3 | C8 | H81 | H83 | 120.0° | 120.0° |
| C3 | C8 | H82 | H83 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N7 | 178.4° | 180.0° |
| H4 | C4 | C5 | C6 | 178.9° | 179.9° |
| H4 | C4 | C5 | H5 | 1.1° | 0.1° |
| C5 | C6 | N7 | HN71 | 1.6° | 0.1° |
| C5 | C6 | N7 | HN72 | 178.4° | 180.0° |
| H5 | C5 | C6 | N7 | 1.5° | 0.1° |
| C6 | N7 | HN71 | HN72 | 180.0° | 180.0° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
